(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide

C16H26N2O3 — CID 63842842

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
SMILESCCC(CC)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H26N2O3/c1-4-12(5-2)10(3)18-16(21)13(17)8-11-6-7-14(19)15(20)9-11/h6-7,9-10,12-13,19-20H,4-5,8,17H2,1-3H3,(H,18,21)/t10?,13-/m0/s1
InChIKeyBTUNXMHWSKXJIL-HQVZTVAUSA-N
MW294.40 g/mol
LogP1.91
Rot. Bonds7

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide (PubChem CID 63842842) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
PubChem CID63842842
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
SMILESCCC(CC)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H26N2O3/c1-4-12(5-2)10(3)18-16(21)13(17)8-11-6-7-14(19)15(20)9-11/h6-7,9-10,12-13,19-20H,4-5,8,17H2,1-3H3,(H,18,21)/t10?,13-/m0/s1
InChIKeyBTUNXMHWSKXJIL-HQVZTVAUSA-N
XLogP1.91
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 61467841
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide
CID 65049444
4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
CID 63843469
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
CID 61154165
(2S)-2-amino-N-(3-ethylpentan-2-yl)butanamide
CID 79023204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide (CID 63842842) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide is CCC(CC)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide?
The InChIKey is BTUNXMHWSKXJIL-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-12(5-2)10(3)18-16(21)13(17)8-11-6-7-14(19)15(20)9-11/h6-7,9-10,12-13,19-20H,4-5,8,17H2,1-3H3,(H,18,21)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide has a molecular weight of 294.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide is sourced from PubChem (CID 63842842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).